Table 3

Conformational sampling and pharmacophore fingerprints

Data set

ntraininga

ntestb

mpre-filteringc

mpost-filteringd

msignificante

Δ*f


I

17249

5399

1872521

243721

2979

1.77

II

35434

12333

1670985

155220

14002

5.40

III

32528

9942

1636254

145996

1542

1.80

IV

41960

10746

13687602

161018

3467

1.66


a The number of conformers in the training set; b the number of conformers in the test set; c the number of pharmacophore bits in the fingerprint originally enumerated; d the number of pharmacophore bits in the fingerprint after filtering; e the number of bits in the optimal subset of the pharmacophore fingerprint; f the optimal threshold value to select truly significant pharmacophore bits.

Fu et al. BMC Bioinformatics 2012 13(Suppl 15):S3   doi:10.1186/1471-2105-13-S15-S3

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